ZeroOrderFock.h

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#ifndef SPARROW_DFTB_ZEROORDERFOCK_H
#define SPARROW_DFTB_ZEROORDERFOCK_H

#include <Utils/Scf/MethodInterfaces/ElectronicContributionCalculator.h>
#include <Eigen/Core>

namespace Scine {

namespace Utils {
class SingleParticleEnergies;
class AdditiveElectronicContribution;
} // namespace Utils

namespace Sparrow {

namespace dftb {
class ZeroOrderMatricesCalculator;

class ZeroOrderFock : public Utils::ElectronicContributionCalculator {
 public:
  explicit ZeroOrderFock(ZeroOrderMatricesCalculator& matricesCalculator,
                         const Utils::SingleParticleEnergies& singleParticleEnergies,
                         const Eigen::MatrixXd& energyWeightedDensityMatrix, const int& nElectrons);

  void initialize() override;
  void calculateDensityIndependentPart(Utils::DerivativeOrder order) override;
  void calculateDensityDependentPart(Utils::DerivativeOrder order) override;
  void finalize(Utils::DerivativeOrder /*order*/) override {
  }
  Utils::SpinAdaptedMatrix getMatrix() const override;
  double calculateElectronicEnergy() const override;
  void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::First>& derivatives) const override;
  void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::SecondAtomic>& derivatives) const override;
  void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::SecondFull>& derivatives) const override;
  void addDensityDependentElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution) final;
  void addDensityIndependentElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution) final;

 private:
  ZeroOrderMatricesCalculator& matricesCalculator_;
  const Utils::SingleParticleEnergies& singleParticleEnergies_;
  const Eigen::MatrixXd& energyWeightedDensityMatrix_;
  const int& nElectrons_;
  std::vector<std::shared_ptr<Utils::AdditiveElectronicContribution>> densityIndependentContributions_;
};

} // namespace dftb

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_DFTB_ZEROORDERFOCK_H